GENERAL INFO

Title: Silafluofen_CONF114_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404648
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C25H29FO2Si
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Si1 C7 1.882923
Si1 C9 1.880744
Si1 C8 1.881828
Si1 C5 1.889709
F2 C21 1.341190
O3 C16 1.345735
O3 C22 1.421789
O4 C24 1.368951
O4 C19 1.365725
C5 C6 1.533772
C5 H31 1.094161
C5 H30 1.096584
C6 C10 1.532981
C6 H33 1.092487
C6 H32 1.095640
C7 C12 1.394549
C7 C11 1.399017
C8 H36 1.092198
C8 H35 1.092540
C8 H34 1.091863
C9 H39 1.092076
C9 H38 1.092601
C9 H37 1.091941
C10 C13 1.504394
C10 H41 1.093430
C10 H40 1.092745
C11 C14 1.384079
C11 H42 1.084290
C12 H43 1.085196
C12 C15 1.389028
C13 C18 1.394257
C13 C17 1.391696
C14 H44 1.083618
C14 C16 1.395596
C15 H45 1.081888
C15 C16 1.393168
C17 H46 1.083731
C17 C19 1.386247
C18 H47 1.083126
C18 C20 1.386295
C19 C21 1.386540
C20 H48 1.082826
C20 C21 1.378581
C22 H49 1.094913
C22 H50 1.095320
C22 C23 1.508225
C23 H52 1.090587
C23 H53 1.090107
C23 H51 1.090531
C24 C25 1.388048
C24 C26 1.388807
C25 C27 1.388334
C25 H54 1.082478
C26 H55 1.082924
C26 C28 1.386438
C27 H56 1.082651
C27 C29 1.387361
C28 H57 1.082459
C28 C29 1.388942
C29 H58 1.081903

Solvation input

CPCM Dielectric -0.02301188Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.06992974 Eh
Nuclear Repulsion 3008.93286900 Eh
Electronic Energy -4519.00279875 Eh
One Electron Energy -8048.16875909 Eh
Two Electron Energy 3529.16596035 Eh
Potential Energy -3013.98458473 Eh
Kinetic Energy 1503.91465498 Eh
Virial Ratio 2.00409284
Dispersion correction -0.034902629 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.56948 18.12788 -0.44160
y 9.18598 -9.14825 0.03773
z 11.54190 -11.16891 0.37300
μ [Debye] 1.47240

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06992974 Eh
Final Single Point Energy -1510.10483237
CPCM Dielectric -0.02301188 Eh
Nuclear Repulsion 3008.932869 Eh
Dispersion correction -0.034902629 Eh

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